Loukacinol A
PubChem CID: 10516855
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| Compound Synonyms | Loukacinol A, (1R,6R,7S,8R,10R,11R)-8-hydroxy-11-(hydroxymethyl)-3,6,7-trimethyl-12,13-dioxatetracyclo(8.2.1.01,6.07,11)tridec-2-en-4-one, (1R,6R,7S,8R,10R,11R)-8-hydroxy-11-(hydroxymethyl)-3,6,7-trimethyl-12,13-dioxatetracyclo[8.2.1.01,6.07,11]tridec-2-en-4-one, CHEMBL449427, 256234-17-0 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,6R,7S,8R,10R,11R)-8-hydroxy-11-(hydroxymethyl)-3,6,7-trimethyl-12,13-dioxatetracyclo[8.2.1.01,6.07,11]tridec-2-en-4-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NKHXAWYICPEPTD-BXLXJSPXSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.628 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.233 |
| Compound Name | Loukacinol A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.348184 |
| Inchi | InChI=1S/C15H20O5/c1-8-5-15-12(2,6-9(8)17)13(3)10(18)4-11(19-15)14(13,7-16)20-15/h5,10-11,16,18H,4,6-7H2,1-3H3/t10-,11-,12-,13-,14-,15-/m1/s1 |
| Smiles | CC1=C[C@]23[C@](CC1=O)([C@]4([C@@H](C[C@H]([C@]4(O2)CO)O3)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Holarrhena Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients